GENERAL INFO

Title: 000058885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1056.13160919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6611 2.2983 0.4018 2.8641

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3562 -137.6074 -141.9452 -6.0942 -3.2605 0.0277

JOB |

Energies

Energy Value Units
SCF Done: -1056.13152090 Eh
Zero-point correction 0.410261 Eh
Thermal correction to Energy 0.432156 Eh
Thermal correction to Enthalpy 0.433100 Eh
Thermal correction to Gibbs Free Energy 0.355016 Eh
Sum of electronic and zero-point Energies -1055.721260 Eh
Sum of electronic and thermal Energies -1055.699365 Eh
Sum of electronic and thermal Enthalpies -1055.698421 Eh
Sum of electronic and thermal Free Energies -1055.776505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8455 -2.1864 0.1473 2.8649

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5425 -138.2822 -142.1956 -5.6919 2.2012 0.8139

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